(4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene

C12H18 — CID 91406509

IUPAC(4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene
SMILESC1CC[C@@H]2C(=C3CCCC[C@H]32)C1
InChIInChI=1S/C12H18/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h9,11H,1-8H2/t9-,11+/m1/s1
InChIKeyJGLSDANNGXIVOL-KOLCDFICSA-N
MW162.28 g/mol
LogP3.68
Rot. Bonds

About (4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene

(4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene (PubChem CID 91406509) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is (4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene.

Molecular Properties

Compound Name(4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene
PubChem CID91406509
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name(4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene
SMILESC1CC[C@@H]2C(=C3CCCC[C@H]32)C1
InChIInChI=1S/C12H18/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h9,11H,1-8H2/t9-,11+/m1/s1
InChIKeyJGLSDANNGXIVOL-KOLCDFICSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene?
The IUPAC name of (4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene (CID 91406509) is (4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene.
What is the SMILES notation for (4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene?
The canonical SMILES for (4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene is C1CC[C@@H]2C(=C3CCCC[C@H]32)C1.
What is the InChIKey of (4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene?
The InChIKey is JGLSDANNGXIVOL-KOLCDFICSA-N. The full InChI is InChI=1S/C12H18/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h9,11H,1-8H2/t9-,11+/m1/s1.
What are the key properties of (4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene?
(4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene has a molecular weight of 162.28 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS)-1,2,3,4,4a,4b,5,6,7,8-decahydrobiphenylene is sourced from PubChem (CID 91406509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).